Investigation of local structure in BaTiO3–BaZrO3 system by synchrotron X-ray absorption spectroscopy

In this work, the global and local structures of Ba(ZrxTi1−x)O3 materials were investigated by X-ray Diffraction (XRD) and Synchrotron X-ray Absorption Spectroscopy (XAS) techniques, respectively. The Ba(ZrxTi1−x) powders were prepared by a conventional solid state reaction method. The XRD study indicated that the global structure of the prepared material changed from pure tetragonal, to mixed tetragonal and cubic, and finally to pure cubic phase at high Zr content. Changes in the local structure around titanium atom were revealed using X-ray Absorption Near-Edge Structure (XANES) measurements, showing three regimes with different Ti off-center displacements, depending on Zr content in the material. A comparison between the measured and simulated XANES spectra also revealed the influence of different Zr/Ti ratios on the local structure around Ti atom.